AK0

(1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

Created:	2018-11-08
Last modified:	2019-10-23

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1 entries where AK0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	16

2D diagram of AK0

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Chemical Component Summary
Name	(1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Systematic Name (OpenEye OEToolkits)	(1~{S})-1-[2-(6-fluoranyl-1~{H}-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline-2-carbaldehyde
Formula	C₂₂ H₂₃ F N₂ O₃
Molecular Weight	382.428
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3ccc(c4)F
SMILES	CACTVS	3.385	COc1cc2CCN(C=O)[CH](CCc3c[nH]c4cc(F)ccc34)c2cc1OC
SMILES	OpenEye OEToolkits	2.0.6	COc1cc2c(cc1OC)C(N(CC2)C=O)CCc3c[nH]c4c3ccc(c4)F
Canonical SMILES	CACTVS	3.385	COc1cc2CCN(C=O)[C@@H](CCc3c[nH]c4cc(F)ccc34)c2cc1OC
Canonical SMILES	OpenEye OEToolkits	2.0.6	COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)CCc3c[nH]c4c3ccc(c4)F
InChI	InChI	1.03	InChI=1S/C22H23FN2O3/c1-27-21-9-14-7-8-25(13-26)20(18(14)11-22(21)28-2)6-3-15-12-24-19-10-16(23)4-5-17(15)19/h4-5,9-13,20,24H,3,6-8H2,1-2H3/t20-/m0/s1
InChIKey	InChI	1.03	RBONXQJLLSKVHK-FQEVSTJZSA-N

Related Resource References

Resource Name	Reference
PubChem	139267730

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.